N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(1-methyl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide

C31H29F3N8O2 — CID 146555626

IUPACN-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(1-methyl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide
SMILESCN1CCN(Cc2cc(NC(=O)c3cccc(Oc4nc(-c5ccncc5)nc5c4cnn5C)c3)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C31H29F3N8O2/c1-40-10-12-42(13-11-40)19-20-14-23(31(32,33)34)17-24(15-20)37-29(43)22-4-3-5-25(16-22)44-30-26-18-36-41(2)28(26)38-27(39-30)21-6-8-35-9-7-21/h3-9,14-18H,10-13,19H2,1-2H3,(H,37,43)
InChIKeyDLCHUVNECUPSRG-UHFFFAOYSA-N
MW602.62 g/mol
LogP5.24
Rot. Bonds7

About N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(1-methyl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide

N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(1-methyl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide (PubChem CID 146555626) has the molecular formula C31H29F3N8O2 and a molecular weight of 602.62 g/mol. Its IUPAC name is N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(1-methyl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide.

Molecular Properties

Compound NameN-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(1-methyl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide
PubChem CID146555626
Molecular FormulaC31H29F3N8O2
Molecular Weight602.62 g/mol
Exact Mass602.24
IUPAC NameN-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(1-methyl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide
SMILESCN1CCN(Cc2cc(NC(=O)c3cccc(Oc4nc(-c5ccncc5)nc5c4cnn5C)c3)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C31H29F3N8O2/c1-40-10-12-42(13-11-40)19-20-14-23(31(32,33)34)17-24(15-20)37-29(43)22-4-3-5-25(16-22)44-30-26-18-36-41(2)28(26)38-27(39-30)21-6-8-35-9-7-21/h3-9,14-18H,10-13,19H2,1-2H3,(H,37,43)
InChIKeyDLCHUVNECUPSRG-UHFFFAOYSA-N
XLogP5.24
TPSA101.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.62
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

NG-25
CID 53340664
N-[2-(dimethylamino)ethyl]-4-[(1E)-{2-[1-(3-methoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]hydrazin-1-ylidene}methyl]benzamide
CID 91299904
N-(4-(4-amino-1-(1-(tetrahydro-2H-pyran-4-yl)piperidin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl)-2-fluoro-4-(trifluoromethyl)benzamide
CID 20817330
N-(4-(4-amino-1-(1-(1-methylpiperidin-4-yl)piperidin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl)-2-fluoro-4-(trifluoromethyl)benzamide
CID 20817403
N-[3-[3-[2-[4-[3-(diethylamino)propoxy]-3-fluoroanilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide
CID 44529362
N-(3-(3-(5-((4-ethylpiperazin-1-yl)methyl)furan-3-yl)pyrazolo[1,5-a]pyrimidin-7-yl)phenyl)-3-(trifluoromethyl)benzamide
CID 46880229
N-[6-[3-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]imidazo[1,2-b]pyridazin-2-yl]oxane-4-carboxamide
CID 57386061
N-[3-(imidazo[1,2-b]pyridazin-6-yloxy)phenyl]benzamide
CID 57441057
3-(imidazo[1,2-b]pyridazin-6-yloxy)-N-phenylbenzamide
CID 57441068
N-[3-(imidazo[1,2-b]pyridazin-6-yloxy)phenyl]-3-(trifluoromethyl)benzamide
CID 57505528
3-(imidazo[1,2-b]pyridazin-6-yloxy)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 57505784
N-[3-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)oxyphenyl]-3-fluorobenzamide
CID 57708543

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(1-methyl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide?
The IUPAC name of N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(1-methyl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide (CID 146555626) is N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(1-methyl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide.
What is the SMILES notation for N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(1-methyl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide?
The canonical SMILES for N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(1-methyl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide is CN1CCN(Cc2cc(NC(=O)c3cccc(Oc4nc(-c5ccncc5)nc5c4cnn5C)c3)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(1-methyl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide?
The InChIKey is DLCHUVNECUPSRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F3N8O2/c1-40-10-12-42(13-11-40)19-20-14-23(31(32,33)34)17-24(15-20)37-29(43)22-4-3-5-25(16-22)44-30-26-18-36-41(2)28(26)38-27(39-30)21-6-8-35-9-7-21/h3-9,14-18H,10-13,19H2,1-2H3,(H,37,43).
What are the key properties of N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(1-methyl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide?
N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(1-methyl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide has a molecular weight of 602.62 g/mol, XLogP of 5.24, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(1-methyl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide is sourced from PubChem (CID 146555626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).